2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile

C14H11N5O3 — CID 98130719

IUPAC2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile
SMILESCC1=NNC(=O)[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)C(C#N)C#N
InChIInChI=1S/C14H11N5O3/c1-8-12(14(20)18-17-8)13(10(6-15)7-16)9-3-2-4-11(5-9)19(21)22/h2-5,10,12-13H,1H3,(H,18,20)/t12-,13-/m1/s1
InChIKeyOINSUTCUVVLCIM-CHWSQXEVSA-N
MW297.27 g/mol
LogP1.46
Rot. Bonds4

About 2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile

2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile (PubChem CID 98130719) has the molecular formula C14H11N5O3 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile
PubChem CID98130719
Molecular FormulaC14H11N5O3
Molecular Weight297.27 g/mol
Exact Mass297.09
IUPAC Name2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile
SMILESCC1=NNC(=O)[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)C(C#N)C#N
InChIInChI=1S/C14H11N5O3/c1-8-12(14(20)18-17-8)13(10(6-15)7-16)9-3-2-4-11(5-9)19(21)22/h2-5,10,12-13H,1H3,(H,18,20)/t12-,13-/m1/s1
InChIKeyOINSUTCUVVLCIM-CHWSQXEVSA-N
XLogP1.46
TPSA132.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one
CID 98329085
3-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one
CID 50852856
(4R)-3-methyl-4-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-nitrophenyl)methyl]-1,4-dihydropyrazol-5-one
CID 98464178
2-cyclopentyl-2-(3-nitrophenyl)acetonitrile
CID 103193927
2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile
CID 84756567
2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile
CID 84757733
2-[(S)-[(4S)-1-benzyl-3-methyl-5-oxo-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]propanedinitrile
CID 1114079
2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile
CID 1424259
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
3-methyl-2-(3-nitrophenyl)pentanenitrile
CID 103193900
(2S)-2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
CID 671410
4-[2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
CID 3738189

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile?
The IUPAC name of 2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile (CID 98130719) is 2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile?
The canonical SMILES for 2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile is CC1=NNC(=O)[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)C(C#N)C#N.
What is the InChIKey of 2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile?
The InChIKey is OINSUTCUVVLCIM-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H11N5O3/c1-8-12(14(20)18-17-8)13(10(6-15)7-16)9-3-2-4-11(5-9)19(21)22/h2-5,10,12-13H,1H3,(H,18,20)/t12-,13-/m1/s1.
What are the key properties of 2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile?
2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile has a molecular weight of 297.27 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile is sourced from PubChem (CID 98130719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).